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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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8
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Hydrogen bond donors
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3
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Rotatable bonds
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14
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Topological polar surface area
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154.75
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Molecular weight
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538.21
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XLogP
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2.5
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No. Lipinski's rules broken
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1
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SMILES / InChI / InChIKey
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Canonical SMILES
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CCn1c(C(=O)NCc2ccc(cc2)C(=O)[O-])c(c(c1CCC(CC(CC(=O)[O-])O)O)c1ccc(cc1)F)C
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Isomeric SMILES
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CCn1c(C(=O)NCc2ccc(cc2)C(=O)[O-])c(c(c1CC[C@H](C[C@H](CC(=O)[O-])O)O)c1ccc(cc1)F)C
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InChI
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InChI=1S/C29H33FN2O7/c1-3-32-24(13-12-22(33)14-23(34)15-25(35)36)26(19-8-10-21(30)11-9-19)17(2)27(32)28(37)31-16-18-4-6-20(7-5-18)29(38)39/h4-11,22-23,33-34H,3,12-16H2,1-2H3,(H,31,37)(H,35,36)(H,38,39)/p-2/t22-,23-/m1/s1
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InChI Key
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MFLMXRSHJVIMRF-DHIUTWEWSA-L
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